tert-butyl 2-cyanopyrrolidine-1-carboxylate

C10H16N2O2 — CID 2756786

IUPACtert-butyl 2-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C#N
InChIInChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-6H2,1-3H3
InChIKeyMDMSZBHMBCNYNO-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.91
Rot. Bonds

About tert-butyl 2-cyanopyrrolidine-1-carboxylate

tert-butyl 2-cyanopyrrolidine-1-carboxylate (PubChem CID 2756786) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is tert-butyl 2-cyanopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyanopyrrolidine-1-carboxylate
PubChem CID2756786
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nametert-butyl 2-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C#N
InChIInChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-6H2,1-3H3
InChIKeyMDMSZBHMBCNYNO-UHFFFAOYSA-N
XLogP1.91
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidine-1-carboxylate
CID 14730288
tert-butyl (2S)-2-cyanopyrrolidine-1-carboxylate
CID 6951263
(R)-1-Boc-2-methylpyrrolidine
CID 1519407
(S)-N-Boc-2-methylpyrrolidine
CID 9794078
tert-butyl (2S)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidine-1-carboxylate
CID 14730287
Tert-butyl 2-cyanopiperidine-1-carboxylate
CID 2756784
1-Boc-3-cyanopyrrolidine
CID 2756787
tert-butyl (2R)-2-cyanopyrrolidine-1-carboxylate
CID 2756788
Tert-butyl 2-methylpyrrolidine-1-carboxylate
CID 10081260
tert-Butyl (2S,5S)-2,5-dimethylpyrrolidine-1-carboxylate
CID 71310640
(S)-1-Boc-3-cyanopyrrolidine
CID 2756789
tert-Butyl (2S)-2-cyanopiperidine-1-carboxylate
CID 7009902

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyanopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-cyanopyrrolidine-1-carboxylate (CID 2756786) is tert-butyl 2-cyanopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-cyanopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-cyanopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C#N.
What is the InChIKey of tert-butyl 2-cyanopyrrolidine-1-carboxylate?
The InChIKey is MDMSZBHMBCNYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-cyanopyrrolidine-1-carboxylate?
tert-butyl 2-cyanopyrrolidine-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyanopyrrolidine-1-carboxylate is sourced from PubChem (CID 2756786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).